ethyl 4-[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 787986
• 分子式: C25H41N3O4
• 平均质量: 447.61074
• 单一同位素质量: 447.30970681
• SMILES: N1(C(=O)OCC)CCC(N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)CC1
• Canonical SMILES: COCCN(C1CCN(CC1)C(=O)OCC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H41N3O4/c1-4-32-25(29)27-15-11-23(12-16-27)28(17-18-30-2)19-21-9-13-26(14-10-21)20-22-7-5-6-8-24(22)31-3/h5-8,21,23H,4,9-20H2,1-3H3
• InChIKey: ROGZXYGMNXVBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-[{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0339537
• LogD (pH = 7.4): -1.6026758
• Log P: 2.4272022
• 摩尔折射率: 128.471 cm^3
• 极化性: 50.17987 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -2.93
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7